1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea

C18H28F3N5O2 — CID 97257297

IUPAC1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCc1nn(C)c(C)c1[C@H](NC(=O)NC1CCN(C(=O)C(C)C)CC1)C(F)(F)F
InChIInChI=1S/C18H28F3N5O2/c1-10(2)16(27)26-8-6-13(7-9-26)22-17(28)23-15(18(19,20)21)14-11(3)24-25(5)12(14)4/h10,13,15H,6-9H2,1-5H3,(H2,22,23,28)/t15-/m0/s1
InChIKeyFUIAPZGCVYDCGU-HNNXBMFYSA-N
MW403.45 g/mol
LogP2.59
Rot. Bonds4

About 1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea

1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (PubChem CID 97257297) has the molecular formula C18H28F3N5O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
PubChem CID97257297
Molecular FormulaC18H28F3N5O2
Molecular Weight403.45 g/mol
Exact Mass403.22
IUPAC Name1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCc1nn(C)c(C)c1[C@H](NC(=O)NC1CCN(C(=O)C(C)C)CC1)C(F)(F)F
InChIInChI=1S/C18H28F3N5O2/c1-10(2)16(27)26-8-6-13(7-9-26)22-17(28)23-15(18(19,20)21)14-11(3)24-25(5)12(14)4/h10,13,15H,6-9H2,1-5H3,(H2,22,23,28)/t15-/m0/s1
InChIKeyFUIAPZGCVYDCGU-HNNXBMFYSA-N
XLogP2.59
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (CID 97257297) is 1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is Cc1nn(C)c(C)c1[C@H](NC(=O)NC1CCN(C(=O)C(C)C)CC1)C(F)(F)F.
What is the InChIKey of 1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The InChIKey is FUIAPZGCVYDCGU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28F3N5O2/c1-10(2)16(27)26-8-6-13(7-9-26)22-17(28)23-15(18(19,20)21)14-11(3)24-25(5)12(14)4/h10,13,15H,6-9H2,1-5H3,(H2,22,23,28)/t15-/m0/s1.
What are the key properties of 1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea has a molecular weight of 403.45 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 97257297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).